4-(5-chloro-3-pyridinyl)-6-[1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid

C27H26ClF2N5O2 — CID 75203285

IUPAC4-(5-chloro-3-pyridinyl)-6-[1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid
SMILESCC1CCC(Cn2c(C(C)(F)c3ncccc3F)cc3nc(C(=O)O)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C27H26ClF2N5O2/c1-15-5-7-16(8-6-15)14-35-21(27(2,30)24-19(29)4-3-9-32-24)11-20-23(35)22(34-25(33-20)26(36)37)17-10-18(28)13-31-12-17/h3-4,9-13,15-16H,5-8,14H2,1-2H3,(H,36,37)
InChIKeyAMGHPQMDOLZNKZ-UHFFFAOYSA-N
MW525.99 g/mol
LogP6.44
Rot. Bonds6

About 4-(5-chloro-3-pyridinyl)-6-[1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid

4-(5-chloro-3-pyridinyl)-6-[1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid (PubChem CID 75203285) has the molecular formula C27H26ClF2N5O2 and a molecular weight of 525.99 g/mol. Its IUPAC name is 4-(5-chloro-3-pyridinyl)-6-[1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(5-chloro-3-pyridinyl)-6-[1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid
PubChem CID75203285
Molecular FormulaC27H26ClF2N5O2
Molecular Weight525.99 g/mol
Exact Mass525.17
IUPAC Name4-(5-chloro-3-pyridinyl)-6-[1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid
SMILESCC1CCC(Cn2c(C(C)(F)c3ncccc3F)cc3nc(C(=O)O)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C27H26ClF2N5O2/c1-15-5-7-16(8-6-15)14-35-21(27(2,30)24-19(29)4-3-9-32-24)11-20-23(35)22(34-25(33-20)26(36)37)17-10-18(28)13-31-12-17/h3-4,9-13,15-16H,5-8,14H2,1-2H3,(H,36,37)
InChIKeyAMGHPQMDOLZNKZ-UHFFFAOYSA-N
XLogP6.44
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.99
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(5-chloro-3-pyridinyl)-6-[1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-3-pyridinyl)-6-[1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid?
The IUPAC name of 4-(5-chloro-3-pyridinyl)-6-[1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid (CID 75203285) is 4-(5-chloro-3-pyridinyl)-6-[1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 4-(5-chloro-3-pyridinyl)-6-[1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid?
The canonical SMILES for 4-(5-chloro-3-pyridinyl)-6-[1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid is CC1CCC(Cn2c(C(C)(F)c3ncccc3F)cc3nc(C(=O)O)nc(-c4cncc(Cl)c4)c32)CC1.
What is the InChIKey of 4-(5-chloro-3-pyridinyl)-6-[1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid?
The InChIKey is AMGHPQMDOLZNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF2N5O2/c1-15-5-7-16(8-6-15)14-35-21(27(2,30)24-19(29)4-3-9-32-24)11-20-23(35)22(34-25(33-20)26(36)37)17-10-18(28)13-31-12-17/h3-4,9-13,15-16H,5-8,14H2,1-2H3,(H,36,37).
What are the key properties of 4-(5-chloro-3-pyridinyl)-6-[1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid?
4-(5-chloro-3-pyridinyl)-6-[1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid has a molecular weight of 525.99 g/mol, XLogP of 6.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-3-pyridinyl)-6-[1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 75203285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).